3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one

C26H29N5O4 — CID 42657430

IUPAC3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1C)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)C1
InChIInChI=1S/C26H29N5O4/c1-4-23(25-27-22-8-6-5-7-21(22)26(33)28(25)3)29-15-16-30(18(2)17-29)24(32)14-11-19-9-12-20(13-10-19)31(34)35/h5-14,18,23H,4,15-17H2,1-3H3/b14-11+
InChIKeyJYGWHEJJRVUZHF-SDNWHVSQSA-N
MW475.55 g/mol
LogP3.54
Rot. Bonds6

About 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one

3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one (PubChem CID 42657430) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
PubChem CID42657430
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1C)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)C1
InChIInChI=1S/C26H29N5O4/c1-4-23(25-27-22-8-6-5-7-21(22)26(33)28(25)3)29-15-16-30(18(2)17-29)24(32)14-11-19-9-12-20(13-10-19)31(34)35/h5-14,18,23H,4,15-17H2,1-3H3/b14-11+
InChIKeyJYGWHEJJRVUZHF-SDNWHVSQSA-N
XLogP3.54
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714658
2-[1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714673
2-[1-(4-benzoyl-3-methylpiperazin-1-yl)propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714630
2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715232
N-tert-butyl-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714703
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
CID 42715002
(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 16962957
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
CID 42714917
4-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-N-phenylpiperazine-1-carboxamide
CID 42714842
(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 42713797
N-(2,4-dichlorophenyl)-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714708

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one (CID 42657430) is 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one is CCC(c1nc2ccccc2c(=O)n1C)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)C1.
What is the InChIKey of 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
The InChIKey is JYGWHEJJRVUZHF-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-23(25-27-22-8-6-5-7-21(22)26(33)28(25)3)29-15-16-30(18(2)17-29)24(32)14-11-19-9-12-20(13-10-19)31(34)35/h5-14,18,23H,4,15-17H2,1-3H3/b14-11+.
What are the key properties of 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one has a molecular weight of 475.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 42657430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).